Transformer-CNN: Swiss knife for QSAR modeling and interpretation

Table 5 Local relevance conservation for c1c([N +]([O−]) = O)ccc(Br)c1

Layer	Relevance, R (L + 1)	Relevance, R (L)	Delta, R (L + 1)-R (L)	Bias, Delta / R (L + 1) *100%
Result	0.98119	–	–	–
HighWay Output	0.98119	0.9300	0.0512	5.21
HighWay Input	0.9300	0.7227	0.2073	22.3
DeMaxPool	0.7227	0.7371	− 0.0144	− 1.98
Conv1	0.0090	0.0117	− 0.00271	− 30.1
Conv2	0.1627	0.1627	0^a	0
Conv3	− 0.0443	− 0.0443	0	0
Conv4	0.0191	0.0191	0	0
Conv5	− 0.0984	− 0.0984	0	0
Conv6	− 0.0136	− 0.0136	0	0
Conv7	0.0806	0.0806	0	0
Conv8	0.0957	0.0957	0	0
Conv9	0.1528	0.1528	0	0
Conv10	0.0845	0.0845	0	0
Conv15	0.1038	0.1038	0	0
Conv20	0.1851	0.1851	0	0
Total	0.98119	0.7398	0.2414	24.6

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